Home > Compound List > Compound details
3189-22-8 molecular structure
click picture or here to close

7-methoxy-1H-indole

ChemBase ID: 10105
Molecular Formular: C9H9NO
Molecular Mass: 147.17386
Monoisotopic Mass: 147.06841391
SMILES and InChIs

SMILES:
O(C)c1c2c(cc[nH]2)ccc1
Canonical SMILES:
COc1cccc2c1[nH]cc2
InChI:
InChI=1S/C9H9NO/c1-11-8-4-2-3-7-5-6-10-9(7)8/h2-6,10H,1H3
InChIKey:
FSOPPXYMWZOKRM-UHFFFAOYSA-N

Cite this record

CBID:10105 http://www.chembase.cn/molecule-10105.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-methoxy-1H-indole
IUPAC Traditional name
7-methoxy-1H-indole
Synonyms
NSC 100739
7-Methoxyindole
7-Methoxy-1H-indole
7-Methoxyindole
7-甲氧基吲哚
CAS Number
3189-22-8
EC Number
221-690-1
MDL Number
MFCD00047203
PubChem SID
160973412
24847155
PubChem CID
76660

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.614901  H Acceptors
H Donor LogD (pH = 5.5) 1.9143366 
LogD (pH = 7.4) 1.9143366  Log P 1.9143366 
Molar Refractivity 43.6077 cm3 Polarizability 18.105568 Å3
Polar Surface Area 25.02 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
106°C/0.39mm expand Show data source
106°C/0.4mm expand Show data source
108-110 °C/0.3 mmHg(lit.) expand Show data source
Flash Point
>113 °C expand Show data source
>235.4 °F expand Show data source
Density
1.126 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.612(lit.) expand Show data source
Hydrophobicity(logP)
2.153 expand Show data source
Storage Warning
Irritant expand Show data source
LIGHT SENSITIVE, KEEP COLD expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-37/38-41 expand Show data source
Safety Statements
26-39 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H315-H318-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C9H9NO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 113980 external link
Packaging
1 g in glass bottle
Application

• Reactant for preparation of tryptophan dioxygenase inhibitors pyridyl-ethenyl-indoles as potential anticancer immunomodulators1
• Reactant for preparation of indolylindazoles and indolylpyrazolopyridines as interleukin-2 inducible T cell kinase inhibitors2
• Reactant for preparation of benzoylpiperazinyl-indolyl ethane dione derivatives as HIV-1 inhibitors3
• Reactant for preparation of bis(indolyl)alkanehydroxamic acids as histone deacetylase inhibitors4
• Reactant for preparation of β-carboline-1-carboxylic acids as inhibitors of mitogen activated protein kinase-activated protein kinase 25

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle